D-CAMPHOR
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | D-CAMPHOR |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 464-49-3 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 159055 |
| IUPAC Name | (1R,4R)-4,7,7-trimethylbicyclo[2.2.1]heptan-3-one |
| InChI | InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1 |
| InChI Key | DSSYKIVIOFKYAU-XCBNKYQSSA-N |
| Canonical SMILES | CC1(C2CCC1(C(=O)C2)C)C |
| Molecular Formula | C10H16O |
| Wikipedia | (R)-camphor |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 152.237 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 217.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w I A A A A A A A A A A A A A A A A A A A A Y M A A A A w A A A A A A A A A A A A A A A A G g A A A A A A D w S A g A A C A A A A A A A I A I A Q A A A A A A A A A A A A A A E A A A A A A B I A A A A A A A A A A A A A A A E I i M C P g A A A A A A A A A C A A A A A A A A A A Q A A C A A A A A = = |
| Topological Polar Surface Area | 17.1 |
| Monoisotopic Mass | 152.12 |
| Exact Mass | 152.12 |
| XLogP3 | None |
| XLogP3-AA | 2.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Defined Atom Stereocenter Count | 2 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9836 |
| Human Intestinal Absorption | HIA+ | 0.9971 |
| Caco-2 Permeability | Caco2+ | 0.8084 |
| P-glycoprotein Substrate | Non-substrate | 0.5868 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6390 |
| Non-inhibitor | 0.9104 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8103 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5569 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8230 |
| CYP450 2D6 Substrate | Non-substrate | 0.8379 |
| CYP450 3A4 Substrate | Substrate | 0.6692 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8876 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9088 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9696 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9313 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9583 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9780 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9130 |
| Non-inhibitor | 0.8076 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Non-carcinogens | 0.8235 |
| Fish Toxicity | High FHMT | 0.8278 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5724 |
| Honey Bee Toxicity | High HBT | 0.7976 |
| Biodegradation | Not ready biodegradable | 0.6872 |
| Acute Oral Toxicity | III | 0.5502 |
| Carcinogenicity (Three-class) | Non-required | 0.6307 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.1695 | LogS |
| Caco-2 Permeability | 1.7416 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6328 | LD50, mol/kg |
| Fish Toxicity | 1.3559 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4058 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Monoterpenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Bicyclic monoterpenoids |
| Alternative Parents | |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Substituents | Bicyclic monoterpenoid - Bornane monoterpenoid - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. |
From ClassyFire
Targets
- General Function:
- Iron ion binding
- Specific Function:
- Involved in a camphor oxidation system.
- Gene Name:
- camC
- Uniprot ID:
- P00183
- Molecular Weight:
- 46668.8 Da
From T3DB